[
  {
    "molid": "mol3612",
    "smiles": "CC(C)c1cnccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1cnccc1N",
        "std_free_energy": -3.294595718383789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1c[nH+]ccc1N",
        "std_free_energy": -9.152262687683105,
        "relative_population": 0.67406787468056
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1cnccc1[NH3+]",
        "std_free_energy": -8.425621032714844,
        "relative_population": 0.32593212531944005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.59000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]